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arXiv · 1905.10783

Dynamical Jahn-Teller effect in the first excited C$_{60}^-$

Zhishuo Huang·Dan Liu
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Abstract

The Jahn-Teller effect of C$_{60}$ anions in the first electronically excited states was theoretically investigated. The orbital vibronic coupling parameters for the $t_{1g}$ next lowest unoccupied molecular orbitals were derived from the Kohn-Sham orbital levels with hybrid B3LYP functional by using the frozen phonon approach. With the use of these coupling parameters, the vibronic states of the first excited C$_{60}^-$ were derived by exactly diagonalizing the dynamical Jahn-Teller Hamiltonian. The dynamical Jahn-Teller stabilization energy of the first excited C$_{60}^-$ is stronger than that of the ground electronic states.

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Zhishuo Huang, Dan Liu. 2019-05-26. Dynamical Jahn-Teller effect in the first excited C$_{60}^-$. https://doi.org/10.1002/qua.26148

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